2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid

C26H29ClN4O2 — CID 68875766

About 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid

2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 68875766) has the molecular formula C26H29ClN4O2 and a molecular weight of 465.00 g/mol. Its IUPAC name is 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 68875766
• Molecular Formula: C26H29ClN4O2
• Molecular Weight: 465.00 g/mol
• Exact Mass: 464.20
• IUPAC Name: 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid
• SMILES: CN1CCC(CCCCn2cc(Cl)c3c(-c4nc5ccc(C(=O)O)cc5[nH]4)cccc32)CC1
• InChI: InChI=1S/C26H29ClN4O2/c1-30-13-10-17(11-14-30)5-2-3-12-31-16-20(27)24-19(6-4-7-23(24)31)25-28-21-9-8-18(26(32)33)15-22(21)29-25/h4,6-9,15-17H,2-3,5,10-14H2,1H3,(H,28,29)(H,32,33)
• InChIKey: RCGHRRMYFSFJAU-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.00
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid (CID 68875766) is 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid is CN1CCC(CCCCn2cc(Cl)c3c(-c4nc5ccc(C(=O)O)cc5[nH]4)cccc32)CC1.

What is the InChIKey of 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is RCGHRRMYFSFJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN4O2/c1-30-13-10-17(11-14-30)5-2-3-12-31-16-20(27)24-19(6-4-7-23(24)31)25-28-21-9-8-18(26(32)33)15-22(21)29-25/h4,6-9,15-17H,2-3,5,10-14H2,1H3,(H,28,29)(H,32,33).

What are the key properties of 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid?

2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 465.00 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-chloro-1-[4-(1-methylpiperidin-4-yl)butyl]indol-4-yl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 68875766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).